N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C31H36ClF4N5O8S2 — CID 66911187

IUPACN-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(N2CCCCC2=O)cc(F)cc1S(=O)(=O)N[C@@H](Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCN(C(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35ClFN5O6S2.C2HF3O2/c1-18(2)34-10-12-35(13-11-34)29(38)21(16-20-17-23(42-32-20)24-7-8-26(30)43-24)33-44(39,40)25-15-19(31)14-22(28(25)41-3)36-9-5-4-6-27(36)37;3-2(4,5)1(6)7/h7-8,14-15,17-18,21,33H,4-6,9-13,16H2,1-3H3;(H,6,7)/t21-;/m0./s1
InChIKeyJVLHVMAJLFTSHK-BOXHHOBZSA-N
MW782.23 g/mol
LogP4.80
Rot. Bonds10

About N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 66911187) has the molecular formula C31H36ClF4N5O8S2 and a molecular weight of 782.23 g/mol. Its IUPAC name is N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID66911187
Molecular FormulaC31H36ClF4N5O8S2
Molecular Weight782.23 g/mol
Exact Mass781.16
IUPAC NameN-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(N2CCCCC2=O)cc(F)cc1S(=O)(=O)N[C@@H](Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCN(C(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35ClFN5O6S2.C2HF3O2/c1-18(2)34-10-12-35(13-11-34)29(38)21(16-20-17-23(42-32-20)24-7-8-26(30)43-24)33-44(39,40)25-15-19(31)14-22(28(25)41-3)36-9-5-4-6-27(36)37;3-2(4,5)1(6)7/h7-8,14-15,17-18,21,33H,4-6,9-13,16H2,1-3H3;(H,6,7)/t21-;/m0./s1
InChIKeyJVLHVMAJLFTSHK-BOXHHOBZSA-N
XLogP4.80
TPSA162.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.23
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 66911187) is N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1c(N2CCCCC2=O)cc(F)cc1S(=O)(=O)N[C@@H](Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCN(C(C)C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JVLHVMAJLFTSHK-BOXHHOBZSA-N. The full InChI is InChI=1S/C29H35ClFN5O6S2.C2HF3O2/c1-18(2)34-10-12-35(13-11-34)29(38)21(16-20-17-23(42-32-20)24-7-8-26(30)43-24)33-44(39,40)25-15-19(31)14-22(28(25)41-3)36-9-5-4-6-27(36)37;3-2(4,5)1(6)7/h7-8,14-15,17-18,21,33H,4-6,9-13,16H2,1-3H3;(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 782.23 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66911187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).